N'-[2-[[(6R)-6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide

C23H25N5O4S — CID 28963297

IUPACN'-[2-[[(6R)-6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide
SMILESCC(C)(C)[C@@H]1CCc2nc(SCC(=O)NNC(=O)c3cccc([N+](=O)[O-])c3)c(C#N)cc2C1
InChIInChI=1S/C23H25N5O4S/c1-23(2,3)17-7-8-19-15(10-17)9-16(12-24)22(25-19)33-13-20(29)26-27-21(30)14-5-4-6-18(11-14)28(31)32/h4-6,9,11,17H,7-8,10,13H2,1-3H3,(H,26,29)(H,27,30)/t17-/m1/s1
InChIKeyIREYMUPQSUBQRP-QGZVFWFLSA-N
MW467.55 g/mol
LogP3.57
Rot. Bonds5

About N'-[2-[[(6R)-6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide

N'-[2-[[(6R)-6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide (PubChem CID 28963297) has the molecular formula C23H25N5O4S and a molecular weight of 467.55 g/mol. Its IUPAC name is N'-[2-[[(6R)-6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide.

Molecular Properties

Compound NameN'-[2-[[(6R)-6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide
PubChem CID28963297
Molecular FormulaC23H25N5O4S
Molecular Weight467.55 g/mol
Exact Mass467.16
IUPAC NameN'-[2-[[(6R)-6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide
SMILESCC(C)(C)[C@@H]1CCc2nc(SCC(=O)NNC(=O)c3cccc([N+](=O)[O-])c3)c(C#N)cc2C1
InChIInChI=1S/C23H25N5O4S/c1-23(2,3)17-7-8-19-15(10-17)9-16(12-24)22(25-19)33-13-20(29)26-27-21(30)14-5-4-6-18(11-14)28(31)32/h4-6,9,11,17H,7-8,10,13H2,1-3H3,(H,26,29)(H,27,30)/t17-/m1/s1
InChIKeyIREYMUPQSUBQRP-QGZVFWFLSA-N
XLogP3.57
TPSA138.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N'-[2-[[(6R)-6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide with MolForge

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Launch Full Analysis

Related Compounds

2-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(6-chloro-2-pyridinyl)acetamide
CID 3327311
3-[(6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-phenylpropanamide
CID 23861419
2-[[(6S)-6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)acetamide
CID 125117671
2-[[3-cyano-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 23803955
N-(2-bromophenyl)-2-[[3-cyano-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetamide
CID 23803951
6-tert-butyl-2-(3-oxo-3-phenothiazin-10-ylpropyl)sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 23804309
6-tert-butyl-2-[3-(2,3-dihydroindol-1-yl)-3-oxopropyl]sulfanyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 23917336
2-[[3-cyano-6-(2-methylbutan-2-yl)-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 23861164
N'-(2-cyclopentylsulfanylacetyl)-3-nitrobenzohydrazide
CID 8763621
3-cyano-6-cyclopropyl-2-methylsulfanyl-N'-(3-nitrobenzoyl)pyridine-4-carbohydrazide
CID 55456578
N'-[2-[[4-(4-chlorophenyl)-3-cyano-6-phenyl-2-pyridinyl]sulfanyl]acetyl]-3-nitrobenzohydrazide
CID 3132366
2-[[(6S)-3-cyano-6-methyl-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]-N,N-diphenylacetamide
CID 1230644

Frequently Asked Questions

What is the IUPAC name of N'-[2-[[(6R)-6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide?
The IUPAC name of N'-[2-[[(6R)-6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide (CID 28963297) is N'-[2-[[(6R)-6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide.
What is the SMILES notation for N'-[2-[[(6R)-6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide?
The canonical SMILES for N'-[2-[[(6R)-6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide is CC(C)(C)[C@@H]1CCc2nc(SCC(=O)NNC(=O)c3cccc([N+](=O)[O-])c3)c(C#N)cc2C1.
What is the InChIKey of N'-[2-[[(6R)-6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide?
The InChIKey is IREYMUPQSUBQRP-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H25N5O4S/c1-23(2,3)17-7-8-19-15(10-17)9-16(12-24)22(25-19)33-13-20(29)26-27-21(30)14-5-4-6-18(11-14)28(31)32/h4-6,9,11,17H,7-8,10,13H2,1-3H3,(H,26,29)(H,27,30)/t17-/m1/s1.
What are the key properties of N'-[2-[[(6R)-6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide?
N'-[2-[[(6R)-6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide has a molecular weight of 467.55 g/mol, XLogP of 3.57, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[[(6R)-6-tert-butyl-3-cyano-5,6,7,8-tetrahydroquinolin-2-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide is sourced from PubChem (CID 28963297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).